CID 68012

1,1,1-trifluoro-n-phenylmethanesulfonamide

Structural Information

Molecular Formula
C7H6F3NO2S
SMILES
C1=CC=C(C=C1)NS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)11-6-4-2-1-3-5-6/h1-5,11H
InChIKey
OXDSKEQSEGDAFN-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-N-phenylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

2865
Patents

225.00714 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.014416 139.4
[M+Na]+ 247.996358 148.1
[M-H]- 223.999864 139.4
[M+NH4]+ 243.040963 157.5
[M+K]+ 263.970298 144.8
[M+H-H2O]+ 208.004400 131.3
[M+HCOO]- 270.005341 154.7
[M+CH3COO]- 284.020991 184.6
[M+Na-2H]- 245.981806 145.4
[M]+ 225.00659142 136.7
[M]- 225.00768858 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe